What is Single Crystal Diffraction good for?
The aim of X-ray Single Crystal Diffraction (SCD) is the determination of the atomic coordinates in the unit cell of a single crystal. The ANKA-SCD beamline allows structure determination of large crystallized molecules with lattice parameters from about 2 nm to about 20 nm. The largest class of these are biological macromolecules, in particular proteins. Sample sizes typically are between (0.1 mm)3 and (0.5 mm)3. As the energy of the radiation incident onto the sample is tunable over a wide energy range by means of a monochromator, application of the MAD (Multiple Anomalous Dispersion) method for phase determination is feasible. The high incoming photon flux and low beam divergence - as compared to x-ray tubes - allows data acquisition from weakly diffracting crystals or with higher resolution.
SCD Beamline
Available Methods, Obtainable Parameters
- Single Crystal Diffraction (SCD):
Yields electron density maps and atomic coordinates within the asymmetric unit of the unit cell of a single crystal.
- Single / Multiple Anomalous Dispersion (SAD/MAD):
These are special SCD techniques to determine the scattering phases from the anomalous signals of certain elements, e.g. of heavy atoms in vicinity of absorption edges, and thereby solve the phase problem.
- Wide Angle X-Ray Scattering (WAXS):
Allows to derive pair correlation functions. This technique, particularly suited for the investigation of structural properties of polymers, provides information about order within the crystalline regions of a sample and about the fraction of crystalline material.
Energy range
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4 keV - 20 keV → Ti to Mo K-edge, I to U L-edge [1]
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Energy resolution [ΔE/E]
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Si (111): 3.5 10-4 @ 9 keV
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Source
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1.5 T Bending magnet (EC = 6 keV)
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Optics
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Flat Rh coated Si mirror with bending mechanism, double crystal monochromator with bender on the 2nd crystal
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Beam size at sample
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approx. 2 mm (hor) x 1 mm (ver), depending on focusing conditions
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Flux at sample position
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Si(111): 3x10+10 ph/s/0.1%bw in 1 mm² @ 9 keV
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Experimental setup / sample stage
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2 diffractometers with ω, fixed χ, φ - circles
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Experimental setup / sample environment
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N2 cryo cooler (80 K - 400 K, 0.1 K accuracy, Oxford Cryosystems)
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Experimental setup / detectors
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Ø 340 mm Image Plate (STOE IPDS 2)
62 mm x 62 mm CCD ( < 2 seconds total read time), (60 µm)² resolution, Bruker AXS SMART APEX) Energy resolving SDD for fluorescence scans, 140 eV resolution @ 5.9 keV (Ketek AXAS) |
Software / Data treatment / Evaluation
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X-AREA, X-RED, X-SHAPE, SMART, SAINT, SADABS, XPREP, SHELXTL, CHOOCH
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Title | Author | Source | Date | List |
---|---|---|---|---|
All-Round Robustness of the Mn19 Coordination Cluster System: Experimental Validation of a Theoretical Prediction | A.M. Ako, Y. Lan, O. Hampe, E. Cremades, E. Ruiz, C.E. Anson, A.K. Powell |
Chem. Commun. 50, 5847-5850 |
2014 | |
Influence of a low-temperature capping on the crystalline structure and morphology of InGaN quantum dot structures |
B. Krause, B. Miljevic, T. Aschenbrenner, E. Piskorska-Hommel, C. Tessarek, M. Barchuk, G. Buth, R. Donfeu Tchana, S. Figge, J. Gutowski, D. Hänschke, J. Kalden, T. Laurus, S. Lazarev, R. Magalhaes-Paniago, K. Sebald, A. Wolska, D. Hommel, J. Falta, V. Holý, T. Baumbach |
J. Alloys Comp. 585, 572-579 |
2014 | |
Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate |
F. P. A. Fabbiani, G. Buth, D. C. Levendis, A. J. Cruz-Cabeza |
Chem. Commun. DOI: 10.1039/c3cc48466a |
2014 | |
Investigation of the luminescence, crystallographic and spatial resolution properties of nLSO:Tb scintillating layers used for X-ray imaging applications |
A. Cecilia, V. Jary, M. Nikl, E. Mihokova, D. Hänschke, E. Hamann, P.-A. Douissard, A. Rack, T. Martin, B. Krause, T. Baumbach, M. Fiederle |
Radiat. Meas. DOI: 10.1016/j.radmeas.2013.12.005 |
2014 | |
Thermal conductivity of isotopically controlled silicon nanostructures |
H. Bracht, S. Eon, R. Frieling, A. Plech, D. Issenmann, D. Wolf, J. Lundsgaard Hansen, A. Nylandsted Larsen, J.W. Ager III, E. E. Haller |
New J. Physics 16, 015021 |
2014 | |
Three-dimensional reciprocal space profile of an individual nanocrystallite inside a thin-film solar cell absorber layer | T. Slobodskyy, P. Schroth, A. Minkevich, D. Grigoriev, E. Fohtung, M. Riotte, T. Baumbach, M. Powalla, U. Lemmer, A. Slobodskyy | Journal
of Physics D: Applied Physics 46, 475104 |
2013 | |
Studies on Defect Reduction in AlGaN Heterostructures by Integrating an In-situ SiN Interlayer |
F. Scholz, K. Forghani, M. Klein, O. Klein, U. Kaiser, B. Neuschl, I. Tischer, M. Feneberg, K. Thonke, S. Lazarev, S. Bauer, T. Baumbach |
Japanese Journal of Applied Physics 52, 08JJ07-1-4 |
2013 | |
[Ge12{FeCp(CO)2}8{FeCp(CO)}2]: A Ge12 Core Resembles the Arrangement of the High-Pressure Modification Germanium (II) |
C. Schenk, F. Henke, A. Schnepf |
Angew. Chem. Int. Ed. 52, 1834-1838 |
2013 | |
Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid |
S. Saouane, G. Buth, F. P. A. Fabbiani |
Acta Crystallographica Section C 69, 1238-1242 |
2013 | |
Evidence of slow relaxation of magnetization in dysprosium-based ionic liquids |
D. Prodius, F. Macaev, Y. Lan, G. Novitchi, S. Pogrebnoi, E. Stingaci, V. Mereacre, C. E. Anson, A. K. Powell |
Chem. Commun. 49, 9215-9217 |
2013 | |
Electrochemical insertion of Li into nanocrystalline MnFe2O4: a study of the reaction mechanism |
S. Permien, H. Hain, M. Scheuermann, S. Mangold, V. Mereacre, A. K. Powell, S. Indris, U. Schürmann, L. Kienle, V. Duppel, S. Harma, W. Bensch |
RSC Adv. 3, 23001-23014 |
2013 | |
Application of GaCp as a Ligand in Coordination Chemistry: Similarities and Differences to GaCp |
D. Naglav, B. Tobey, A. Schnepf |
Eur. J. Inorg. Chem. 2013, 4146-4149 |
2013 | |
A contribution to the crystal chemistry of the voltaite group: solid solutions, Mössbauer and infrared spectra, and anomalous anisotropy |
J. Majzlan, H. Schlicht, M. Wierzbicka-Wieczorek, G. Giester, H. Pöllmann, B. Brömme, S. Doyle, G. Buth, C. Bender Koch |
Miner. Petrol. 107, 221-233 |
2013 | |
High resolution synchrotron X-ray studies of phase separation phenomena and the scaling law for the threading dislocation densities reduction in high quality AIGaN heterostructure | S. Lazarev, S. Bauer, K. Forghani, M. Barchuk, F. Scholz, T. Baumbach |
Journal of Crystal Growth 370, 51-56 |
2013 | |
Three-dimensional reciprocal space mapping of diffuse scattering for the study of stacking faults in semipolar (1122) GaN layers grown from the sidewall of an r-patterned sapphire substrate |
S. Lazarev, S. Bauer, T. Meisch, M. Bauer, I. Tischer, M. Barchuk, K. Thonke, V. Holy, F. Scholz, T. Baumbach |
J. Appl. Cryst. 46, 1425-1433 |
2013 | |
Study of threading dislocation density reduction in AlGaN epilayers by Monte Carlo simulation of high-resolution reciprocal-space maps of a two-layer system |
S. Lazarev, M. Barchuk, S. Bauer, K. Forghani, V. Holý, F. Scholz, T. Baumbach |
J. Appl. Cryst. 46, 120-127 |
2013 | |
Determination of nanoscale heat conductivity by time-resolved X-ray scattering |
D. Issenmann, N. Wehmeier, S. Eon, H. Bracht, G. Buth, S. Ibrahimkutty, A. Plech |
Thin Solid Films 541, 28-31 |
2013 | |
Mechanical and Morphological Properties of a Ternary Polyamide 6 Nanocomposite With Optimized Stiffness/Toughness Performance |
S. Geier, C. Bonten |
Polymer Eng. Sci. 54, 247-254 |
2013 | |
Experimental Test of Data Analysis Methods from Staggered Pair X-ray Beam Position Monitors at Bending Magnet Beamlines |
G. Buth, E. Huttel, S. Mangold, R. Steininger, D. Batchelor, S. Doyle, R. Simon |
J. Phys.: Conf. Ser. 425, 042004 |
2013 | |
Ringing the changes in FeIII/YbIII cyclic coordination clusters |
A. Baniodeh, C. E. Anson, A. K. Powell |
Chem. Sci. 4, 4354-4361 |
2013 | |
Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M](M = Sr2+,Y3+,Cd2+, and Lu3+) Coordination Clusters |
A. M. Ako, B. Burger, Y. Lan, V. Mereacre, R. Clerac, G. Buth, S. Gomez-Coca, E. Ruiz, C. E. Anson, A. K. Powell |
Inorg. Chem. 52, 5764-5774 |
2013 | |
Synthesis, Magnetism, and 57Fe Mössbauer Spectroscopic Study of a Family of [Ln3Fe7] Coordination Clusters (Ln = Gd, Tb, and Er) |
G. Abbas, Y. Lan, V. Mereacre, G. Buth, M. T. Sougrati, F. Grandjean, G. J. Long, C. E. Anson, A. K. Powell |
Inorg. Chem. 52, 11767-11777 |
2013 | |
Modular Palladium Bipyrazoles for the Isomerization of Allylbenzenes - Mechanistic Considerations and Insights into Catalyst Design and Activity, Role of Solvent, and Additive Effects |
M. J. Spallek, S. Stockinger, R. Goddard, O. Trapp |
Advanced Synthesis & Catalysis 354 (2012) 1466-1480 |
2012 | |
Probing the Influence of Size and Composition on the Photoelectron Spectra of Cadmium Chalcogenide Cluster Dianions |
K. Matheis, A. Eichhoefer, F. Weigend, O. T. Ehrler, O. Hampe, M. M. Kappes |
Journal of Physical Chemistry C 116 (2012) 13800-13809 |
2012 | |
X-ray study of surface layers of air-annealed Be12Ti and Be12V samples using synchrotron radiation |
P. Kurinskiy, A. Moeslang, V. Chakin, T. Slobodskyy, A. A. Minkevich, T. Baumbach, Ch. Dorn, A. A. Goraieb |
Fusion Engineering and Design 87 (2012) 872-875 |
2012 | |
Water coordinated zinc dioxo-chlorin and porphyrin self-assemblies as chlorosomal mimics: variability of supramolecular interactions |
A. Jesorka, A. R. Holzwarth, A. Eichhöfer, C. M. Reddy, Y. Kinoshita, H. Tamiaki, M. Katterle, J.-V. Naubron, T. S. Balaban |
Photochemical & Photobiological Sciences 11 (2012) 1069-1080 |
2012 | |
Lattice Dynamics of Laser Excited Ferroelectric BaTiO3 |
D. Issenmann, S. Schleef, S. Ibrahimkutty, G. Buth, T. Baumbach, A. Plech, M. Beyer, J. Demsar |
Acta Physica Polonica A 121 (2012) 319-323 |
2012 | |
Constructing Single-Chain Magnets by Supramolecular p–p Stacking and Spin Canting: A Case Study on Manganese(III) Corroles |
M. Ding, B. Wang, Z. Wang, J. Zhang, O. Fuhr, D. Fenske, S. Gao |
Chemistry - A European Journal 18 (2012) 915-924 |
2012 | |
Self-Assembly of a Mononuclear (FEIII(L)(EtOH2) Complex Bearing an n-Dodedyl Chain on Solid Highly oriented Pyrolytic Graphite Surfaces |
A. M. Ako, Sahabul Alam M., M. Rahman, J. P. Hill, N. M. Sanchez-Ballester, K. Ariga, G. Buth, C. E. Anson, A. K. Powell |
Chemistry - A European Journal 18 (2012) 16419-16425 |
2012 | |
The Rhenium Tris(dithiolene) Electron Transfer Series: Calibrating Covalency |
S. Sproules, T. Weyhermüller, R. Goddard, K. Wieghardt |
Inorganic Chemistry 50 (2011) 12623-12631 |
2011 | |
The Formal Combination of Three Singlet Biradicaloid Entities to a Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 Cluster |
C. Schenk, A. Kracke, K. Fink, A. Kubas, W. Klopper, M. Neumaier, H. Schnöckel, A. Schnepf |
Journal of the American Chemical Society 133 (2011) 2518-2524 |
2011 | |
Contribution of Spin and Anisotropy to Single Molecule Magnet Behavior in a Family of Bell-Shaped Mn11Ln2 Coordination Clusters |
V. Mereacre, Y. Lan, R. Clérac, A. M. Ako, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell |
Inorganic Chemistry 50 (2011) 12001-12009 |
2011 | |
Intermolecular interactions, disorder and twinning in ciprofloxacin–2,2-difluoroethanol (2/3) and ciprofloxacin–water (3/14.5) |
F. P. A. Fabbiani, J.-B. Arlin, G. Buth, B. Dittrich, A. J. Florence, R. Herbst-Irmer, H. Sowa |
Acta Crystallographica Section C - Crystal Structure Communications 67 (2011) o120-o124 |
2011 | |
Homoleptic 1-D iron selenolate complexes-synthesis, structure, magnetic and thermal behaviour of (1)(infinity)[Fe(SeR)(2)] (R = Ph, Mes) |
A. Eichhöfer, G. Buth, F. Dolci, K. Fink, R. A. Mole, P. T. Wood |
Dalton Transactions 40 (2011) 7022-7032 |
2011 | |
Investigation of crystallographic and detection properties of CdTe at the ANKA synchrotron light source |
A. Cecilia, E. Hamann, C. Haas, D. Greiffenberg, A. N. Danilewsky, D. Haenscke, A. Fauler, A. Zwerger, G. Buth, P. Vagovic, T. Baumbach, M. Fiederle |
Journal of Instrumentation 6 (2011) DOI: 10.1088/1748-0221/6/10/P10016 |
2011 | |
Grazing-incidence x-ray diffraction from GaN epitaxial layers with threading dislocations |
M. Barchuk, V. Holy, B. Miljevic, B. Krause, T. Baumbach |
Applied Physics Letters 98 (2011) 021912-1-3 |
2011 | |
Lateral ordering, strain, and morphology evolution of InGaAs/GaAs(001) quantum dots due to high temperature postgrowth annealing |
M. Riotte, E. Fohtung, D. Grigoriev, A. A. Minkevich, T. Slobodskyy, M. Schmidbauer, T. H. Metzger, D. Z. Hu, D. M. Schaadt, T. Baumbach |
Applied Physics Letters 96 (2010) 083102-1-3 |
2010 | |
Comparative study of multilayers used in monochromators for synchrotron-based coherent hard X-ray imaging |
A. Rack, T. Weitkamp, M. Riotte, D. Grigoriev, T. Rack, L. Helfen, T. Baumbach, R. Dietsch, T. Holz, M. Krämer, F. Siewert, M. Meduna, P. Cloetens, E. Ziegler |
Journal of Synchrotron Radiation 17 (2010) 496-510 |
2010 | |
Family of MnIII2Ln2(µ4-O) Compounds: Syntheses, Structures, and Magnetic Properties |
V. Mereacre, Y. Lan, R. Clerac, A. M. Ako, I. J. Hewitt, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell |
Inorganic Chemistry 49 (2010) 5293-5302 |
2010 | |
New heterometallic [MnIII4LnIII4] wheels incorporating formate ligands |
M. Li, A. M. Ako, Y. Lan, W. Wernsdorfer, G. Buth, C. E. Anson, A. K. Powell, Z. Wang, S. Gao |
Dalton Transactions 39 (2010) 3375-3377 |
2010 | |
A Family of 3d-4f Octa-Nuclear [MnIII4LnIII4] Wheels (Ln = Sm, Gd, Tb, Dy, Ho, Er, and Y): Synthesis, Structure, and Magnetism |
M. Li, Y. Lan, A. M. Ako, W. Wernsdorfer, C. E. Anson, G. Buth, A. K. Powell, Z. Wang, S. Gao |
Inorganic Chemistry 49 (2010) 11587-11594 |
2010 | |
Searching for novel crystal forms by in situ high-pressure crystallisation: the example of gabapentin heptahydrate |
F. P. A. Fabbiani, D. C. Levendis, G. Buth, W. F. Kuhs, N. Shankland, H. Sowa |
CrystEngComm 12 (2010) 2354-2360 |
2010 | |
Pressure-induced structural changes in wet vitamin B12 |
F. P. A. Fabbiani, G. Buth, B. Dittrich, H. Sowa |
CrystEngComm 12 (2010) 2541-2550 |
2010 | |
1-D-Tin(II) Phenylchalcogenolato Complexes 81[Sn(EPh)2] (E = S, Se, Te) – Synthesis, Structures, Quantum Chemical Studies and Thermal Behaviour |
A. Eichhöfer, J.-J. Jiang, H. Sommer, F. Weigend, O. Fuhr, D. Fenske, C.-Y. Su, G. Buth |
European Journal of Inorganic Chemistry 2010 (2010) 410-418 |
2010 |